期刊
CARBON
卷 157, 期 -, 页码 420-426出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.10.086
关键词
PC3; 2D anode material; Sodium-ion battery; Specific capacity; Low energy barrier; Open-circuit voltage
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT, and Future Planning [NRF-2018R1A2B6006320]
- Creative Materials Discovery Program on Creative Multilevel Research Center [2018M3D1A1057844]
Sodium-ion batteries (SIBs) have received a great deal of attention as an alternative to lithium-ion batteries due to their intrinsic safety and sodium's earth abundance. The major scientific challenge for a competitive sodium-ion battery technology is development of highly efficient anode materials. The stability of carbon materials and high specific capacity of phosphorus materials motivate us to examine carbon-phosphorus solid solutions as anode materials. Here, we rationally designed a puckered honeycomb structure of an ideal anode material, PC3 monolayer. According to first-principles calculations, this material has not only a high storage capacity of 1200 mA h g(-1), but also an ultra-low sodium diffusion energy barrier (E-a = 0.05 eV) and open-circuit voltage (0.41 V). The unique spatial arrangement of the hexagon rings (C-6, P2C4) makes PC3 monolayer a very promising anode material for SIBs. (C) 2019 Elsevier Ltd. All rights reserved.
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